2-chloro-4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)-N-propylbenzamide

• ChemBase编号: 509345
• 分子式: C17H22ClN5O2
• 平均质量: 363.84188
• 单一同位素质量: 363.14620265
• SMILES: n1(c(cc(n1)C)CNC(=O)Nc1cc(c(C(=O)NCCC)cc1)Cl)C
• Canonical SMILES: CCCNC(=O)c1ccc(cc1Cl)NC(=O)NCc1cc(nn1C)C
• InChI: InChI=1S/C17H22ClN5O2/c1-4-7-19-16(24)14-6-5-12(9-15(14)18)21-17(25)20-10-13-8-11(2)22-23(13)3/h5-6,8-9H,4,7,10H2,1-3H3,(H,19,24)(H2,20,21,25)
• InChIKey: IEWGUXNNDPCRCZ-UHFFFAOYSA-N

名称和登记号

名称

• IUPAC标准名: 2-chloro-4-({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]carbamoyl}amino)-N-propylbenzamide
• IUPAC传统名: 2-chloro-4-({[(2,5-dimethylpyrazol-3-yl)methyl]carbamoyl}amino)-N-propylbenzamide
• 别名: 2-chloro-4-[({[(1,3-dimethyl-1H-pyrazol-5-yl)methyl]amino}carbonyl)amino]-N-propylbenzamide

理论计算性质

JChem

• Acid pKa: 12.67218
• 质子受体: 3
• 质子供体: 3
• LogD (pH = 5.5): 1.8616349
• LogD (pH = 7.4): 1.8624697
• Log P: 1.8624825
• 摩尔折射率: 110.5319 cm^3
• 极化性: 36.565197 Å^3
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6
• 里宾斯基五规则: true

Provided by Chembridge

• 质子受体: 3
• 质子供体: 3
• Log P: 2.07
• LOG S: -3.62
• 极化表面积: 88.05 Å^2
• 可自由旋转的化学键: 6